S830-2191 Screening compound: 1-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

S830-2191 Screening compound: 1-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
S830-2191 Screening compound: 1-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S830-2191
1-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S830-2191

Molecular Formula

C17H20F2N2O2 (C17 H20 F2 N2 O2)

Compound Name

1-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

IUPAC name

1-[44-difluoro-3-(hydroxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

SMILES

OCC(CN(CC1)C(CCc2c[nH]c3c2cccc3)=O)C1(F)F

InChI

InChI=1S/C17H20F2N2O2/c18-17(19)7-8-21(10-13(17)11-22)16(23)6-5-12-9-20-15-4-2-1-3-14(12)15/h1-4,9,13,20,22H,5-8,10-11H2/t13-/m1/s1

InChI Key

CQJJYSLBQQFRCS-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD30465951

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

322.35

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.335

Distribution Coefficient, logD

2.335

Water Solubility, LogSw

-2.58

Polar Surface Area

43.279

Acid Dissociation Constant (pKa)

16.08

Base Dissociation Constant (pKb)

-0.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.06

S830-2191 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with S830-2191 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S830-2191?
Check Price and Availability of S830-2191, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S830-2191 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S830-2191
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S830-2191
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S830-2191 available by request